5-(thiophen-2-yl)-3,4-dihydro-2H-pyrrole

• ChemBase ID: 81268
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: N1=C(c2cccs2)CCC1
• Canonical SMILES: C1CN=C(C1)c1cccs1
• InChI: InChI=1S/C8H9NS/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2
• InChIKey: LOVPHNWWHPFNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 2-(thiophen-2-yl)-4,5-dihydro-3H-pyrrole
• Synonyms: 5-(2-thienyl)-3,4-dihydro-2H-pyrrole

Database IDs

• MDL Number: MFCD00105607
• PubChem SID: 162068387
• PubChem CID: 224012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5890574
• LogD (pH = 7.4): 1.901248
• Log P: 1.9071152
• Molar Refractivity: 43.1998 cm^3
• Polarizability: 16.337564 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true